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https://github.com/LCPQ/quantum_package
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26 lines
830 B
Fortran
26 lines
830 B
Fortran
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BEGIN_PROVIDER [double precision, ao_ortho_lowdin_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]
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implicit none
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integer :: i1,j1,i,j
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double precision :: c_i1,c_j1
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ao_ortho_lowdin_nucl_elec_integral = 0.d0
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
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!$OMP SHARED(mo_tot_num,ao_num,ao_ortho_lowdin_coef, &
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!$OMP ao_ortho_lowdin_nucl_elec_integral, ao_nucl_elec_integral)
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do i = 1, mo_tot_num
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do j = 1, mo_tot_num
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do i1 = 1,ao_num
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c_i1 = ao_ortho_lowdin_coef(i1,i)
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do j1 = 1,ao_num
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c_j1 = c_i1*ao_ortho_lowdin_coef(j1,j)
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ao_ortho_lowdin_nucl_elec_integral(j,i) = ao_ortho_lowdin_nucl_elec_integral(j,i) + &
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c_j1 * ao_nucl_elec_integral(j1,i1)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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